ethyl 4-[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate

C19H30N4O2 — CID 111162898

IUPACethyl 4-[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CC(C)c1ccccc1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C19H30N4O2/c1-4-20-18(21-15-16(3)17-9-7-6-8-10-17)22-11-13-23(14-12-22)19(24)25-5-2/h6-10,16H,4-5,11-15H2,1-3H3,(H,20,21)
InChIKeyYPWYLLDNYBBAJK-UHFFFAOYSA-N
MW346.48 g/mol
LogP2.53
Rot. Bonds5

About ethyl 4-[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111162898) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
PubChem CID111162898
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Nameethyl 4-[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CC(C)c1ccccc1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C19H30N4O2/c1-4-20-18(21-15-16(3)17-9-7-6-8-10-17)22-11-13-23(14-12-22)19(24)25-5-2/h6-10,16H,4-5,11-15H2,1-3H3,(H,20,21)
InChIKeyYPWYLLDNYBBAJK-UHFFFAOYSA-N
XLogP2.53
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111502991
N-ethyl-4-(2-hydroxyphenyl)-N'-(2-phenylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111184535
N-ethyl-N'-(2-phenylpropyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111206958
ethyl 4-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111163475
ethyl 4-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163644
ethyl 4-[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163216
ethyl 4-[N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111164639
ethyl 1-[N-ethyl-N'-(3-methyl-2-phenylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157118
ethyl 4-[N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164575
N-ethyl-3-(methoxymethyl)-N'-(2-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111735704
ethyl 4-[N-ethyl-N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162836
ethyl 4-[N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163943

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate (CID 111162898) is ethyl 4-[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate is CCN/C(=N\CC(C)c1ccccc1)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is YPWYLLDNYBBAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-4-20-18(21-15-16(3)17-9-7-6-8-10-17)22-11-13-23(14-12-22)19(24)25-5-2/h6-10,16H,4-5,11-15H2,1-3H3,(H,20,21).
What are the key properties of ethyl 4-[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 346.48 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111162898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).